P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.398158 14.206961 9.059347 90.000000 90.000000 90.000000 ATOM -1: X=0.36430000 Y=0.25000000 Z=0.44080000 MULT= 4 ISPLIT= 8 -1: X=0.63570000 Y=0.75000000 Z=0.55920000 -1: X=0.86430000 Y=0.25000000 Z=0.05920000 -1: X=0.13570000 Y=0.75000000 Z=0.94080000 N NPT= 781 R0=.000100000 RMT= 2.29 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.02520000 Y=0.25000000 Z=0.58150000 MULT= 4 ISPLIT= 8 -2: X=0.97480000 Y=0.75000000 Z=0.41850000 -2: X=0.52520000 Y=0.25000000 Z=0.91850000 -2: X=0.47480000 Y=0.75000000 Z=0.08150000 Na NPT= 781 R0=.000100000 RMT= 2.40 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.15970000 Y=0.06590000 Z=0.11120000 MULT= 8 ISPLIT= 8 -3: X=0.84030000 Y=0.93410000 Z=0.88880000 -3: X=0.65970000 Y=0.06590000 Z=0.38880000 -3: X=0.34030000 Y=0.93410000 Z=0.61120000 -3: X=0.34030000 Y=0.56590000 Z=0.61120000 -3: X=0.65970000 Y=0.43410000 Z=0.38880000 -3: X=0.84030000 Y=0.56590000 Z=0.88880000 -3: X=0.15970000 Y=0.43410000 Z=0.11120000 Na NPT= 781 R0=.000100000 RMT= 2.40 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000